Arabian Journal of Chemistry最新文献

Background

Huashi Baidu granule (HSBD), an approved herbal formula for treating COVID-19, demonstrates safety and efficacy. Despite its market approval, the detailed methodology and identification of its active components remain unexplored, leaving its bioactive constituents and action mechanisms unclear.

Methods

This study investigated the potential mechanisms of HSBD’s active ingredient in treating COVID-19. Our approach integrated various techniques, including the UHPLC-QqQ-MS/MS method, analysis of the GEO database, network pharmacology, surface plasmon resonance, molecular docking and molecular dynamics simulations, to formulate a comprehensive research strategy.

Results

The UHPLC-QqQ-MS/MS method employed for HSBD analysis proved stable, reliable, and reproducible. We identified 25 principal components in HSBD, with 7 compounds detected in plasma, namely Pogostone, P-Hydroxybenzoic acid, Paeoniflorin, Rhein, Emodin, Ephedrine hydrochloride, and Pseudoephedrine hydrochloride. Protein-Protein Interaction (PPI) network analysis identified MMP9 as a pivotal target. Surface plasmon resonance analysis revealed that Paeoniflorin and Rhein exert their antiviral effects by interacting with RBD and ACE2. In contrast, Emodin’s antiviral mechanism predominantly involves binding to MMP9. Molecular docking results indicated strong binding affinities of Rhein and Paeoniflorin to the hACE2 protein, and high binding affinities of Emodin to the MMP9 protein, all of which were corroborated by molecular dynamics simulations.

Conclusion

We investigated the methodology and identified the active components of HSBD, focusing on those absorbed into the plasma, to elucidate the effective material basis of HSBD in the treatment of COVID-19, our research offered insightful exploration into its mechanisms of action against COVID-19.

High-speed steel (HSS) rolls operate in harsh conditions, making them vulnerable to surface degradation. Material removal technology for repairing defective HSS roll surfaces is the most effective way to maintain their integrity and reduce production costs. Electrochemical corrosion machining, with its excellent machining capabilities, offers a promising method for repairing HSS roll surfaces. However, the outer working layer of these rolls is made of premium HSS containing passivating metallic elements, complicating its corrosion behavior, particularly in passivating electrolytes. To elucidate the corrosion behavior and uncover the underlying mechanisms of corrosion and product formation of HSS during electrochemical corrosion machining, this study investigates the electrochemical corrosion process and behavior of M42 HSS used in rolls within a NaH₂PO₄-Na₂SO₄ passivating electrolyte. Metallographic etching experiments indicated that M42 HSS comprises a tempered martensitic matrix along with M₂C and M₆C eutectic carbides. Characteristics of oxidative reactions for M42 HSS in the electrolyte were observed in cyclic voltammetry. By conducting anodic polarization tests, along with thermodynamic analysis and characterization techniques, the entire electrode system was thoroughly examined, including corrosion phenomena, varying processes, and underlying mechanisms of corrosion and product formation. Notably, this study is the first to construct a Pourbaix diagram for the M42 HSS-H₂PO₄⁻-SO₄²⁻–H₂O system. The thermodynamic analysis revealed that the applied potential variation significantly influences corrosion behavior of M42 HSS, confirming by the characterization results. The adsorption phenomenon on the cathodic surface requires a higher potential (such as 6 V) to occur. Electrochemical reactions primarily occur on the anodic surface, while the cathodic surface (or in the electrolyte) mainly engages in chemical reactions with no electronic participation. Furthermore, the electrochemical corrosion process of HSS is driven by one or more corrosion mechanisms, such as galvanic corrosion, pitting, or intergranular corrosion. Therefore, these findings from this study contribute to the development of repairing HSS roll surfaces based on electrochemical corrosion machining in future engineering applications.

Excessive generation of reactive oxygen species (ROS) induces cellular oxidative stress damage, resulting in mitochondrial dysfunction and subsequent promotion of apoptosis. Induction of oxidative stress damage through chemo-dynamic therapy within the tumor microenvironment (TME) represents a promising therapeutic strategy for cancer treatment. Herein, folic acid-polyethylene glycol (FA-PEG)-modified MIL-101 NPs loaded with berberine (BER) were constructed to develop a nanoplatform based on the modulation of oxidative stress for the treatment of Oral squamous cell carcinoma (OSCC). Comprehensive characterizations based on TEM, DLS, XRD, FTIR, TGA and UV–vis spectroscopy confirmed the successful synthesis of MIL-101/PEG-FA with uniform size, high drug loading efficiency (32.59 %) and superior pH-responsive drug release (Ber release of 24.44 % and 70.22 % within 96h at pH 7.4 and 5.0, respectively). Cellular experiments revealed that MIL-101/PEG-FA achieved the pH-responsiveness release of the BER in the TME, thereby improving the bioavailability of BER. Moreover, Fe³⁺ in MIL-101(Fe) showed strong ability to consume GSH and provide a continuous supply of H₂O₂, which decreased SOD activity, and contributed to the generation of MDA, thereby increasing the production of toxic ROS in CAL27 cells. Meanwhile, MIL-101@BER/PEG-FA up-regulated inflammatory cytokine levels (TNF-α and IL-1β), promoted inflammatory response in TME, induced CAL27 cells apoptosis by regulating the LKB1/AMPK pathway. Finally, MIL-101@BER/PEG-FA showed good efficiency against OSCC in vivo. Consequently, MIL-101/PEG-FA can be applied as a nanocarrier platform for the treatment of OSCC.

Costus Roots (CRs) (Saussurea lappa C.B. Clark- Asteraceae family) is a medicinal herb, very frequently utilized in developing countries for treating worm (nematode) infections, asthma, cholera, digestive problems and in cosmetics products. Due to its widespread consumption in developing countries to determine the health-related essential nutrients and toxic elements is of great significance. This study is highly noteworthy for prominence of therapeutic benefits of the CR roots and public awareness about their harmful effects even for producing herbal drugs derived from its roots. In this study, a very efficient, precise and rapid laser-induced breakdown spectroscopy (LIBS) method was developed to measure the content of the dried and pelletized CRs powder samples. To the best of our knowledge, this is first time that Costus roots have been studied using calibration-free LIBS (CF-LIBS) technique. Initially, the LIBS spectrometer parameters were optimized at 608.3 nm gated-time delay, 35 mJ incident laser pulse energy, and 29 mm laser-to-sample distance (LTSD)) for precise element detection before its application to the CRs analysis. The primary focus of this study is the identification and quantification of various nutrients, such as Ca, K, Mg, Si, S, P, Fe, and Na, as well as relatively toxic elements, such as Al, Ba, Mn, Zn, Sr, B, Cu, Rb, Cr, Ni, Pb, V, and Mo, in addition to Li, Ti in this native CRs herbal medicine. The concentrations of these detected elements (Ca, K, Mg, Si, S, P, Al, Fe, Na, Ti, Ba, Mn, Zn, Sr, B, Cu, Rb, Cr, Ni, Pb, V, Mo, and Li) were successfully determined as 14424, 9511, 2031, 1559, 1450, 1465, 678, 458, 59, 48, 47, 37, 37, 27, 19, 19.6, 15, 2.6, 1.5, 1.5, 1.2, 1.0 and 0.9 mg.kg⁻¹ respectively which was in a excellent agreement with the concentrations measured using the standard ICP-OES technique.

The acid water-soluble fraction of the 95% EtOH extract of Leonurus japonicus exhibited significant anti-inflammatory activity by suppressing the p-ERK/ERK ratio and iNOS expression. A further phytochemical investigation of this acid water-soluble fraction led to the isolation of three previously undescribed sesquineolignan glycosides, leolignosides A–C (1–3), and their planar structures were elucidated using HR-ESI-MS and 1D and 2D NMR. To determine the complicated absolute configuration of sesquineolignan glycosides, coupling constants, NOESY data, empirical rules, enzymatic hydrolysis, and ECD data were comprehensively used. These isolated compounds were also screened for anti-inflammatory activity. Encouragingly, leolignosides A–C all suppressed LPS-induced NO overproduction in RAW 264.7 macrophages. The aglycone (3a) of leolignoside C was chosen for further investigation for its activity and the available amount. Similar to the acid water-soluble fraction, compound 3a inhibited NO overproduction and decreased the p-ERK/ERK and p-NF-κB/NF-κB ratios, indicating that 3a may exert anti-inflammatory effects through the ERK/NF-κB signaling pathway.

This study focuses on gene cloning, expression, biochemical and analytical characterization along with structural and functional characterization of collagenase followed with molecular docking, dynamics study and Molecular Mechanics Poisson-Boltzmann Surface Area (MMPBSA). The collagenase gene identified from the genome of the novel collagenase Bacillus siamensis strain Z1 is introduced into E.coli DH5α, subsequently expressed in E.coli BL21 (DE3) withisopropyl β −d – 1 − thiogalactopyranoside(IPTG) induction and further affinity purified yielding in ∼ 89.4 kDa recombinant collagenase which demonstrated alkali characteristics and thermostability determined by thermodynamic parameters. Recombinant collagenase revealed good stability when exposed to diverse biochemical components. The recombinant collagenase identity was confirmed through matrix assisted laser desorption ionization-time of flight mass spectrometry (MALDI-TOF MS) showing specific mass peaks and via N-terminal sequence analysis as MTAVNQTISK. Moreover, the concluded N-terminal amino acid sequence from Edman degradation displayed significant resemblance. The structural and functional analysisof recombinant collagenase was analysed by Circular dichroism (CD), Proton nuclear magnetic resonance (¹H NMR) spectrometry and Thermogravimetric analysis (TGA). The recombinant collagenase also showed gelatin liquefaction ability. The collagenase gene sequence is also assessed for structural and functional characterizations by using various computational tools and revealed its classification in U32 family peptidase. A Grand average of hydropathicity index (GRAVY) score of −0.295 and instability index of 37.22 was obtained. Homology model of collagenase gene was generated by employing SWISS-MODEL and structure analysis by Ramachandran plot. Molecular docking of modelled collagenase with four different substrates was carried out by PyRx and Autodocking. Highest docking score of −12.7 kcal/mol was obtained for Alaska pollock hydroxyproline containing marine collagen peptide (APHCP). Subsequently, Molecular dynamics and simulations for highest score docked complex was assessed using GROningenMAchine for Chemical Simulations (GROMACS).

Piceatannol, a natural polyphenolic stilbenoid found in numerous fruits and vegetables such as grapes, passionate fruit, blueberries, and white tea, is well recognized for its diverse pharmacological effects. Numerous previous research studies demonstrated the intriguing bioactivity of piceatannol, including its antioxidant, anti-inflammatory, and cancer preventive and neuroprotective properties. It has also shown potential benefits in managing hypercholesterolemia, atherosclerosis, angiogenesis, and cardiovascular diseases. Accordingly, this comprehensive review aims to provide an updated overview and covers the recent literature dealing with the chemistry of piceatannol, its bioavailability, pharmacological activities, and potential health benefits. In addition, the review will focus on the medicinal and traditional significance of piceatannol in combating various diseases and ailments.

Natural phytocompounds extensively used in several therapeutic regimes, biomedical and pharmaceutical applications and their nanoparticles have become extremely essential in field of nanotechnology to treat various types of cancer. The main objective of this study demonstrates the antitumor activities of pure terpene compound 2-carene and its nanoemulsion against in vitro and in vivo breast cancer model. In silico and molecular dynamic simulation study was performed against breast cancer receptors to evaluate anticancer activity of 2-carene. Nanoemulsions were prepared by isolating monoterpenoid compound from Catharanthus roseus essential oil and anti-cancer effects of 2-carene mediated nanoemulsion were evaluated. Gas chromatography-mass spectrometry analysis explicated 2-carene was the active terpene compound and nuclear magnetic resonance spectroscopy was performed to confirm structural identification of this compound. Nanoemulsion was characterized by characteristic techniques of scanning electron microscopy, Fourier transform infrared spectroscopy, size determination and dynamic light scattering. Cytotoxicity, antioxidant activity, apoptosis and histopathological examination were used to identify bioactive qualities of prepared nanoemulsion formulation. Effective cytotoxicity of nanoemulsion was observed 54.31% against MDA-MB-231 cancer cell lines. Tumor features and apoptotic activity was also assessed and the results of study strongly revealed that bio-synthesized nanoemulsion show significant apoptotic and anti-tumor potential against DMBA induced breast cancer. The antioxidant enzymes and serum inflammatory markers were significantly improved by nanoemulsion treatment in cancer induced rat model. In histopathological evaluation, the nanoemulsion formulations markedly show signs of improvement in cancer induced tissues. Results demonstrated that 2-carene and its synthesized nanoemulsion exhibit remarkable anticancer potential against DMBA induced cancer.

Over the past decade, safeguarding marine life and aquatic ecosystems against deleterious dye pollutants has emerged as a paramount concern. Methylene blue dye stands out as one such pollutant capable of inflicting irreversible damage to marine ecosystems even at minute concentrations. Addressing this pressing issue, we synthesized a novel CoMnFe₂O₄/graphene oxide nanocomposite employing a microwave-ultrasonic method. This composite, comprising soft superparamagnetic CoMnFe₂O₄ hollow microstructures integrated onto graphene oxide surfaces, revealed a mesoporous structure with a notably high surface area, which was about 96.4654 m².g⁻¹. Various analytical techniques were employed to scrutinize the crystal structure, functional groups, surface chemical composition, and morphologies of the synthesized CoMnFe₂O₄/graphene oxide nanocomposite (X-ray diffraction, Fourier-Transform Infrared Spectroscopy, energy-dispersive X-ray spectroscopy, field emission scanning electron microscopy, and high-resolution transmission electron microscopy). The CoMnFe₂O₄ crystal phase appears to be cubic in the X-ray diffraction with a 28.91 nm Avg. crystallite size. The measured band gap energies for the CoMnFe₂O₄, graphene oxide, and CoMnFe₂O₄/graphene oxide nanocomposite are 2.23 eV, 2.90 eV, and 1.89 eV, respectively. Remarkably, under visible light irradiation, the nanocomposite exhibited an impressive degradation efficiency of 97.54 % within just fifty minutes (at pH = 7, Methylene blue conc. = 15 mg/L, and catalyst dose = 0.05 g.), attributed to a photo degradation rate constant (k value) reaching 0.07330 min⁻¹. Notably, this efficiency nearly doubled with the introduction of H₂O₂ peroxide. The outstanding recyclability of the CoMnFe₂O₄/graphene oxide nanocomposite, sustaining optimal performance over four cycles without significant degradation, underscores its potential for long-term environmental remediation efforts. Moreover, its magnetic extractability from contaminated solutions enhances its suitability for advanced environmental applications.

Polylactic acid (PLA) has attracted considerable attention because of its excellent properties compared to petroleum-based materials. However, improving its toughness, crystallization, and functionalities is challenging. Using a laboratory internal batch mixer, we produced unique blended nanocomposites comprising polylactic acid (PLA) as the host matrix, epoxidized soybean oil (ESO) as the plasticizer, and zinc oxide nanoparticles (ZnO NPs) as the reinforcements. The SEM-EDS test showed that neat PLA had a smooth surface, but the PLA-ZnO nanocomposite had rough micrographs and a uniform dispersion state of the nanoparticles. It was also found that adding ESO to the blend nanocomposites created a matrix droplet structure, and the size of the oil domains decreased as the ZnO content increased. All results derived from FTIR, XRD, and DSC tests were consistent with the morphological features in which ZnO NPs acted as the blend’s compatibilizer and heterogeneous nucleating agent. Our team observed that adding ESO decreased the PLA-ZnO nanocomposites’ glass transition temperature (T_g) by an average of 2 °C and increased the crystallization rate. It was also confirmed that the presence of ESO improved the flexibility and reduced the strength of the PLA. The tensile strength was further enhanced by incorporating ZnO into the blend. Adding 5 wt% of ZnO NPs increased the tensile strength of the PLA containing 10 wt% ESO by approximately 3.5 MPa. Furthermore, the tensile modulus was predicted using theoretical models; for example, the Paul model fitted with experimental findings. The addition of ESO increased the overall surface free energy of the nanocomposites. On the other hand, increasing ZnO content resulted in high contact angles and antibacterial properties of the blended nanocomposites. The favorable characteristics of the resulting films emphasized the potential use of these nanocomposite films as a promising choice for food packaging materials.